TopSpin

The automated structure confidence analysis based on a 1D proton prediction is now fully integrated, significantly improving small molecule routine applications. An automatically generated report provides a quick overview on the consistency of structure and spectrum, leaving the specialist free to focus on a fast data evaluation.
 

Absolute quantification of a series of samples can be automatically performed enabling users to define mass content, relative amounts of substances and purity. This delivers fully automated concentration determination in drug discovery screening applications.

Non Uniform Sampling (NUS) now is a fully integrated acquisition and processing feature of TopSpin 3.0. It allows routine use and is available for to all kinds of NMR experiments.  An automatically generated and optimized NUS sparse list defines the sampling pattern leading to the fractional data acquisition. Multi-dimensional decomposition then allows to calculate the missing data points enabling a regular Fourier Transform processing of the complete data set, all done in a fully automatic fashion.

NUS removes a time barrier for high-resolution multidimensional NMR spectroscopy and is especially useful for multi-dimensional  experiments in biomolecular NMR, where time savings  up to a factor of 4 in 3D experiments or 10 and even more in 4D and  5D experiments can be achieved.  With NUS, new protein structure determination experiments now become feasible. 

Small molecule applications  based on 2D spectra can also benefits from an accelerated acquisition by a factor of  2. Of special interest here are improvements in spectral resolution and quality delivered by NUS without the need to increase the overall acquisition time.

NUS implementation in TopSpin results from a research collaboration with Prof. Orekhov and co-workers. NUS in TopSpin 3.0 benefits from proven algorithms and programs such as NUS-Sampler and MDDNMR (Orekhov, V.Y., I. Ibraghimov, and M. Billeter, J. Biomol. NMR, 2003. 27(2):p. 165-173)

The new Protein Dynamic Center is a method-oriented workflow that maximizes efficient protein data evaluation, providing all relevant dynamic parameters, such as T1, T2, Rex, with minimum user interaction. The new capability is aimed at exploring the dynamics of large bio-molecules.